Try beta.chemspider
Diethyl 5-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CCOC(=O)c1c(c(sc1NC(=O)C(C)N2C(=O)c3ccccc3C2=O)C(=O)OCC)C
InChI=1S/C22H22N2O7S/c1-5-30-21(28)15-11(3)16(22(29)31-6-2)32-18(15)23-17(25)12(4)24-19(26)13-9-7-8-10-14(13)20(24)27/h7-10,12H,5-6H2,1-4H3,(H,23,25)
XTABTBPLYKBMRV-UHFFFAOYSA-N
CSID:2067279, http://www.chemspider.com/Chemical-Structure.2067279.html (accessed 00:25, May 18, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.97 (Adapted Stein & Brown method) Melting Pt (deg C): 301.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-016 (Modified Grain method) Subcooled liquid VP: 2.91E-013 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.371 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4173 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.979E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -16.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1425 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3373 (weeks-months) Biowin4 (Primary Survey Model) : 3.7811 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2860 Biowin6 (MITI Non-Linear Model): 0.0347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4942 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.88E-011 Pa (2.91E-013 mm Hg) Log Koa (Koawin est ): 19.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E+004 Octanol/air (Koa) model: 4.45E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.1396 E-12 cm3/molecule-sec Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.122 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 97 Log Koc: 1.987 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec Kb Half-Life at pH 8: 106.231 days Kb Half-Life at pH 7: 2.908 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.775 (BCF = 59.53) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 2.19E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.724E+014 hours (2.385E+013 days) Half-Life from Model Lake : 6.245E+015 hours (2.602E+014 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000116 8.24 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.447 8.1e+003 0 Persistence Time: 1.81e+003 hr
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